trimethyl-(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)azanium acetate

C19H31NO3 — CID 164687688

IUPACtrimethyl-(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)azanium acetate
SMILESCC(=O)[O-].Cc1c(C)c([N+](C)(C)C)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C17H28NO.C2H4O2/c1-11-12(2)16-14(9-10-17(4,5)19-16)13(3)15(11)18(6,7)8;1-2(3)4/h9-10H2,1-8H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyRTVRYMOXPBGKOP-UHFFFAOYSA-M
MW321.46 g/mol
LogP2.67
Rot. Bonds1

About trimethyl-(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)azanium acetate

trimethyl-(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)azanium acetate (PubChem CID 164687688) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is trimethyl-(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)azanium acetate.

Molecular Properties

Compound Nametrimethyl-(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)azanium acetate
PubChem CID164687688
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nametrimethyl-(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)azanium acetate
SMILESCC(=O)[O-].Cc1c(C)c([N+](C)(C)C)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C17H28NO.C2H4O2/c1-11-12(2)16-14(9-10-17(4,5)19-16)13(3)15(11)18(6,7)8;1-2(3)4/h9-10H2,1-8H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyRTVRYMOXPBGKOP-UHFFFAOYSA-M
XLogP2.67
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethanone
CID 59879197
(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl 2,2,2-trifluoroacetate
CID 150792042
5-(2-hydroxyethyl)-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 11622944
ethane;methyl 2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonate
CID 143895265
1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,2-dimethylpropan-1-one
CID 72523898
4-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)amino]benzenesulfonamide
CID 174776190
1-(7-hydroxy-2,2,8-trimethyl-3,4-dihydrochromen-6-yl)ethanone
CID 12529749
1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)propan-1-one
CID 145405922
(2-carboxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxidanium
CID 163585580
2,2,5,7-tetramethyl-8-prop-2-enyl-3,4-dihydrochromen-6-ol
CID 19877385
(2S)-2-(1-hydroxy-2-methylprop-2-enyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 142093790
methyl 10-methoxy-2,2,8,8-tetramethyl-3,4,6,7-tetrahydropyrano[3,2-g]chromene-5-carboxylate
CID 851414

Frequently Asked Questions

What is the IUPAC name of trimethyl-(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)azanium acetate?
The IUPAC name of trimethyl-(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)azanium acetate (CID 164687688) is trimethyl-(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)azanium acetate.
What is the SMILES notation for trimethyl-(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)azanium acetate?
The canonical SMILES for trimethyl-(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)azanium acetate is CC(=O)[O-].Cc1c(C)c([N+](C)(C)C)c(C)c2c1OC(C)(C)CC2.
What is the InChIKey of trimethyl-(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)azanium acetate?
The InChIKey is RTVRYMOXPBGKOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H28NO.C2H4O2/c1-11-12(2)16-14(9-10-17(4,5)19-16)13(3)15(11)18(6,7)8;1-2(3)4/h9-10H2,1-8H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of trimethyl-(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)azanium acetate?
trimethyl-(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)azanium acetate has a molecular weight of 321.46 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)azanium acetate is sourced from PubChem (CID 164687688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).